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Basic Information
CAS No.: 273-77-8
Name: 1,2,3-Benzothiadiazole
Article Data: 27
Molecular Structure:
Molecular Structure of 273-77-8 (1,2,3-Benzothiadiazole)
Formula: C6H4N2S
Molecular Weight: 136.177
Synonyms: 1,2,3-BENZOTHIADIAZOLE;AKOS 90367;BENZO[1,2,3]THIADIAZOLE
EINECS: 205-989-4
Density: 1.368g/cm3
Melting Point: 295 °C (decomp)
Boiling Point: 220.5 °C at 760 mmHg
Flash Point: 90.8 °C
PSA: 54.02000
LogP: 1.69130
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Specification

The 1,2,3-Benzothiadiazole, with CAS registry number 273-77-8, has the systematic name of 1,2,3-benzothiadiazole. Besides this, it is also called benzothiadiazole. Its molecular weight is 136.17116. And the chemical formula of this chemical is C6H4N2S. What's more, its EINECS is 205-989-4.

Physical properties of 1,2,3-Benzothiadiazole: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.93; (6)ACD/BCF (pH 7.4): 25.93; (7)ACD/KOC (pH 5.5): 357.79; (8)ACD/KOC (pH 7.4): 357.79; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 38.66 cm3; (15)Molar Volume: 99.4 cm3; (16)Polarizability: 15.32×10-24cm3; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.368 g/cm3; (19)Flash Point: 90.8 °C; (20)Enthalpy of Vaporization: 43.83 kJ/mol; (21)Boiling Point: 220.5 °C at 760 mmHg; (22)Vapour Pressure: 0.167 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-amino-benzenethiol. This reaction will need reagents mineral acid, concentrated sodium nitrite solution. The reaction temperature is 5 ℃.

1,2,3-Benzothiadiazole can be prepared by 2-amino-benzenethiol.

You can still convert the following datas into molecular structure:
(1)SMILES: n1nsc2ccccc12
(2)InChI: InChI=1/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H
(3)InChIKey: FNQJDLTXOVEEFB-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H
(5)Std. InChIKey: FNQJDLTXOVEEFB-UHFFFAOYSA-N